[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid

C21H24IN7O4 — CID 170430644

About [3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid

[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid (PubChem CID 170430644) has the molecular formula C21H24IN7O4 and a molecular weight of 565.37 g/mol. Its IUPAC name is [3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
• PubChem CID: 170430644
• Molecular Formula: C21H24IN7O4
• Molecular Weight: 565.37 g/mol
• Exact Mass: 565.09
• IUPAC Name: [3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
• SMILES: O=C(O)NCC1(c2ccon2)C2CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)CC21
• InChI: InChI=1S/C21H24IN7O4/c22-18-17-19(29(26-18)16-3-1-2-7-32-16)25-15(9-23-17)28-6-4-12-13(10-28)21(12,11-24-20(30)31)14-5-8-33-27-14/h5,8-9,12-13,16,24H,1-4,6-7,10-11H2,(H,30,31)
• InChIKey: XMSGOXWOZPHJEY-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 131.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.37
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

The IUPAC name of [3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid (CID 170430644) is [3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid.

What is the SMILES notation for [3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

The canonical SMILES for [3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid is O=C(O)NCC1(c2ccon2)C2CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)CC21.

What is the InChIKey of [3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

The InChIKey is XMSGOXWOZPHJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN7O4/c22-18-17-19(29(26-18)16-3-1-2-7-32-16)25-15(9-23-17)28-6-4-12-13(10-28)21(12,11-24-20(30)31)14-5-8-33-27-14/h5,8-9,12-13,16,24H,1-4,6-7,10-11H2,(H,30,31).

What are the key properties of [3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

[3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid has a molecular weight of 565.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid is sourced from PubChem (CID 170430644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).